Information card for entry 7032831

Structure parameters

• Formula: C33 H20 F2 Fe N5 O2 S
• Calculated formula: C33 H20 F2 Fe N5 O2 S
• Title of publication: Stepped spin crossover in Fe(iii) halogen substituted quinolylsalicylaldimine complexes.
• Authors of publication: Phonsri, Wasinee; Harding, David J.; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Gass, Ian A.; Cashion, John D.; Jameson, Guy N. L.; Adams, Harry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17509 - 17518
• a: 9.919 ± 0.002 Å
• b: 12.084 ± 0.002 Å
• c: 23.951 ± 0.005 Å
• α: 99.55 ± 0.03°
• β: 99.39 ± 0.03°
• γ: 90.62 ± 0.03°
• Cell volume: 2791 ± 1 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No